nad_utils.h File Reference

utils for non-adiabatic dynamics More...

#include <cmath>
#include <map>
#include "types.h"

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Namespaces
namespace	representation

Macros
#define	GAMMA_WIGNER(_F)   ((sqrt((double) (_F) + 1) - 1) / (double) (_F))

Enumerations
enum	representation::_enum {   representation::diabatic , representation::adiabatic , representation::onthefly , representation::force ,   representation::density }

Functions
int	eac_mvc (num_complex *eac, num_real *mvc, int fdim)
int	mvc_eac (num_real *mvc, num_complex *eac, int fdim)
int	rho_eac (num_complex *rho, num_complex *eac, int fdim)
int	samp_mvc_focus (num_real *mvc, int fdim)
int	samp_mvc_gauss (num_real *mvc, num_real variance, int fdim)
int	samp_mvc_sphere (num_real *mvc, num_real Rc2, int fdim)
int	solve_transform (num_complex *H, num_complex *dH, num_complex *ddH, num_complex *S, num_real *L, num_complex *dL, num_complex *ddL, num_real *T, num_real *E, num_real *dE, num_real *ddE, num_real *V, num_real *dV, num_real *ddV, num_real *nr, num_real *np, num_real *nm, int rep_type, int level, int rdim, int fdim, num_real *workr, num_complex *workc, bool refered)
int	solve_transform_correctphase (num_complex *H, num_complex *rho, num_complex *S, num_real *L, num_complex *dL, num_complex *ddL, num_real *T, num_real *E, num_real *dE, num_real *ddE, num_real *V, num_real *dV, num_real *ddV, num_real *nr, num_real *np, num_real *nm, int rep_type, int level, int rdim, int fdim, num_real *workr, num_complex *workc)
int	solve_Ut (num_complex *U, num_complex *S, num_real *L, num_real *T, num_real *E, num_real dtime, int rep_type, int rdim, int fdim, num_real *workr, num_complex *workc)
int	update_eac (num_complex *eac, num_complex *U, int rdim, int fdim, num_real *workr, num_complex *workc)
int	update_rho (num_complex *rho, num_complex *U, int rdim, int fdim, num_real *workr, num_complex *workc)
int	update_drho (num_complex *drho, num_complex *rho, num_complex *U, int rdim, int fdim, num_real *workr, num_complex *workc)

Variables
const std::map< std::string, _enum >	representation::_dict

Detailed Description

utils for non-adiabatic dynamics

Author

xshinhe

Version

1.0

Date

2019-01-01

Definition in file nad_utils.h.

Macro Definition Documentation

GAMMA_WIGNER

#define GAMMA_WIGNER

(

_F

)

((sqrt((double) (_F) + 1) - 1) / (double) (_F))

Definition at line 18 of file nad_utils.h.

Function Documentation

eac_mvc()

int eac_mvc	(	num_complex *	eac,
		num_real *	mvc,
		int	fdim )

mvc_eac()

int mvc_eac	(	num_real *	mvc,
		num_complex *	eac,
		int	fdim )

rho_eac()

int rho_eac	(	num_complex *	rho,
		num_complex *	eac,
		int	fdim )

samp_mvc_focus()

int samp_mvc_focus	(	num_real *	mvc,
		int	fdim )

samp_mvc_gauss()

int samp_mvc_gauss	(	num_real *	mvc,
		num_real	variance,
		int	fdim )

samp_mvc_sphere()

int samp_mvc_sphere	(	num_real *	mvc,
		num_real	Rc2,
		int	fdim )

solve_transform()

int solve_transform	(	num_complex *	H,
		num_complex *	dH,
		num_complex *	ddH,
		num_complex *	S,
		num_real *	L,
		num_complex *	dL,
		num_complex *	ddL,
		num_real *	T,
		num_real *	E,
		num_real *	dE,
		num_real *	ddE,
		num_real *	V,
		num_real *	dV,
		num_real *	ddV,
		num_real *	nr,
		num_real *	np,
		num_real *	nm,
		int	rep_type,
		int	level,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc,
		bool	refered )

Parameters

H	solve transform problem

solve_transform_correctphase()

int solve_transform_correctphase	(	num_complex *	H,
		num_complex *	rho,
		num_complex *	S,
		num_real *	L,
		num_complex *	dL,
		num_complex *	ddL,
		num_real *	T,
		num_real *	E,
		num_real *	dE,
		num_real *	ddE,
		num_real *	V,
		num_real *	dV,
		num_real *	ddV,
		num_real *	nr,
		num_real *	np,
		num_real *	nm,
		int	rep_type,
		int	level,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc )

Parameters

H	solve transform problem with pc

solve_Ut()

int solve_Ut	(	num_complex *	U,
		num_complex *	S,
		num_real *	L,
		num_real *	T,
		num_real *	E,
		num_real	dtime,
		int	rep_type,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc )

Parameters

U	time-evolve propagator

update_drho()

int update_drho	(	num_complex *	drho,
		num_complex *	rho,
		num_complex *	U,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc )

update_eac()

int update_eac	(	num_complex *	eac,
		num_complex *	U,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc )

update_rho()

int update_rho	(	num_complex *	rho,
		num_complex *	U,
		int	rdim,
		int	fdim,
		num_real *	workr,
		num_complex *	workc )